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C4H4S2
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Sulfur
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Nuclear
Quadrupole Coupling Constants |
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in 1,2-Dithiin |
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Calculation was made of the 33S nqcc tensor in 1,2-dithiin on the heavy atom rs
structure of Gillies et al. [1]. Results are shown in Table 1.
Structure parameters are given in Table 2, atomic coordinates in
Table 3.
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In Table 1, subscripts a,b,c refer to the principal axes of the inertia
tensor, subscripts x,y,z to the principal axes of the nqcc tensor. Ø (degrees)
is the angle between its subscripted parameters. ETA = (Xxx
- Xyy)/Xzz. RSD is the residual standard deviation
of calibration of the model for calculation of
the nqcc's. |
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Table 1. 33S nqcc's in 33S32S-1,2-Dithiin (MHz). Calculation was made on the rs structure with CH parameters given by MP2/6-31G(d,p) partial optimization. |
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Calc [a] B3LYP/6-311G(3df,3p) model. |
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Calc [b] B3LYP/TZV+(3df,3p) model. |
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Calc. [a]
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Calc. [b] |
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Expt. |
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Xaa |
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2.72 |
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2.80 |
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Xbb |
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33.28 |
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33.37 |
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Xcc |
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30.55 |
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30.56 |
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Xab* |
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14.97 |
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14.95 |
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Xac* |
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21.20 |
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21.28 |
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Xbc* |
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13.41 |
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13.58 |
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RSD |
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0.39 (1.7 %) |
0.35 (1.5 %) |
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Xxx |
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- 7.32 |
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- 7.38 |
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Xyy |
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39.20 |
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39.29 |
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Xzz |
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46.53 |
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46.68 |
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ETA |
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0.685 |
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0.684 |
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Øz,n** |
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1.4 |
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1.4 |
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Øx,bi** |
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15.4 |
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15.7 |
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* Algebraic signs of the off-diagonal nqcc's correspond to the atomic
coordinate given in Table 3. The product XabXacXbc, which is independent of coordinate system, is positive.
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** The z-principal axis makes an angle of Øz,n with the normal (n) to the C(2)33S(1)S(6) plane, the x-axis makes an angle of Øx,bi with the bisector (bi) of the C(2)33S(1)S(6) angle. |
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| Table 2. 1,2-Dithiin. Heavy atom structure parameters, rs [1] (Å and degrees). Complete structure is given here in Z-matrix format. CH parameters were calculated here by MP2/6-31G(d,p) partial optimization (rs parameters held fixed), with CH bond lengths corrected by 1.001*ropt [2]. |
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SS |
2.051(3) |
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SC |
1.759(4) |
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C=C |
1.353(3) |
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C-C |
1.451(4) |
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SSC |
98.7(2) |
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SCC |
121.4(2) |
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CCC |
124.2(2) |
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| Table 3. 33S32S-Dithiin. Atomic coordinates, rs [1] / MP2/6-31G(d,p). |
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a (Å) |
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b (Å) |
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c (Å) |
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33S(1) |
- |
1.0238 |
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0.8806 |
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0.3292 |
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C(2) |
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0.4809 |
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1.5134 |
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0.3256 |
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C(3) |
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1.6264 |
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0.7951 |
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0.2828 |
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C(4) |
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1.7346 |
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0.5349 |
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0.2849 |
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C(5) |
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0.7219 |
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1.4309 |
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0.3227 |
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32S(6) |
- |
0.8630 |
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1.0526 |
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0.3393 |
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H(7) |
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2.5283 |
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1.2526 |
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0.6746 |
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H(8) |
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0.4495 |
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2.5233 |
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0.7159 |
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H(9) |
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2.6974 |
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0.8388 |
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0.6811 |
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H(10) |
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0.8544 |
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2.4326 |
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0.7133 |
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[1] J.Z.Gillies, C.W.Gillies, E.A.Cotter, E.Block, and R.DeOrazio, J.Mol.Spectrosc. 180,139(1996). |
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[2] J.Demaison and G.Wlodarczak, Struct.Chem. 5,57(1994). |
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Related ... |
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B.Kirchner, H.Huber, G.Steinebrunner, H.Dreizler, J.-U.Grabow, and I.Merke, Z.Naturforsch. 52a,297(1997).
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Thiirane |
2,2-Dimethylthiirane |
t-2,3-Dimethylthiirane |
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Dimethyl Disulfide
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Thiazole |
Thiophene |
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Methylthiirane |
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Table of Contents |
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Molecules/Sulfur |
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12Dithiin.html |
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Last
Modified 17 April 2006 |
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